[1-[16-(3-amino-6-methyl-7-oxoheptyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-(carboxymethylidene)-4-(diaminomethylideneamino)-6-hydroxyhexan-2-yl]-(1H-pyrrol-2-yl)azanide

C40H51N6O5- — CID 162791662

IUPAC[1-[16-(3-amino-6-methyl-7-oxoheptyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-(carboxymethylidene)-4-(diaminomethylideneamino)-6-hydroxyhexan-2-yl]-(1H-pyrrol-2-yl)azanide
SMILESCC(C=O)CCC(N)CCC1C=CC2Cc3cc4ccc(CC=O)cc4cc3C1C2CC([N-]c1ccc[nH]1)C(=CC(=O)O)C(CCO)N=C(N)N
InChIInChI=1S/C40H51N6O5/c1-24(23-49)4-10-31(41)11-9-26-7-8-28-19-30-18-27-6-5-25(12-15-47)17-29(27)20-32(30)39(26)33(28)21-36(45-37-3-2-14-44-37)34(22-38(50)51)35(13-16-48)46-40(42)43/h2-3,5-8,14-15,17-18,20,22-24,26,28,31,33,35-36,39,44,48H,4,9-13,16,19,21,41H2,1H3,(H,50,51)(H4,42,43,46)/q-1
InChIKeyJWRWSVTZNKEEQG-UHFFFAOYSA-N
MW695.89 g/mol
LogP5.19
Rot. Bonds19

About [1-[16-(3-amino-6-methyl-7-oxoheptyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-(carboxymethylidene)-4-(diaminomethylideneamino)-6-hydroxyhexan-2-yl]-(1H-pyrrol-2-yl)azanide

[1-[16-(3-amino-6-methyl-7-oxoheptyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-(carboxymethylidene)-4-(diaminomethylideneamino)-6-hydroxyhexan-2-yl]-(1H-pyrrol-2-yl)azanide (PubChem CID 162791662) has the molecular formula C40H51N6O5- and a molecular weight of 695.89 g/mol. Its IUPAC name is [1-[16-(3-amino-6-methyl-7-oxoheptyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-(carboxymethylidene)-4-(diaminomethylideneamino)-6-hydroxyhexan-2-yl]-(1H-pyrrol-2-yl)azanide.

Molecular Properties

Compound Name[1-[16-(3-amino-6-methyl-7-oxoheptyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-(carboxymethylidene)-4-(diaminomethylideneamino)-6-hydroxyhexan-2-yl]-(1H-pyrrol-2-yl)azanide
PubChem CID162791662
Molecular FormulaC40H51N6O5-
Molecular Weight695.89 g/mol
Exact Mass695.39
IUPAC Name[1-[16-(3-amino-6-methyl-7-oxoheptyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-(carboxymethylidene)-4-(diaminomethylideneamino)-6-hydroxyhexan-2-yl]-(1H-pyrrol-2-yl)azanide
SMILESCC(C=O)CCC(N)CCC1C=CC2Cc3cc4ccc(CC=O)cc4cc3C1C2CC([N-]c1ccc[nH]1)C(=CC(=O)O)C(CCO)N=C(N)N
InChIInChI=1S/C40H51N6O5/c1-24(23-49)4-10-31(41)11-9-26-7-8-28-19-30-18-27-6-5-25(12-15-47)17-29(27)20-32(30)39(26)33(28)21-36(45-37-3-2-14-44-37)34(22-38(50)51)35(13-16-48)46-40(42)43/h2-3,5-8,14-15,17-18,20,22-24,26,28,31,33,35-36,39,44,48H,4,9-13,16,19,21,41H2,1H3,(H,50,51)(H4,42,43,46)/q-1
InChIKeyJWRWSVTZNKEEQG-UHFFFAOYSA-N
XLogP5.19
TPSA211.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.89
LogP ≤ 55.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[16-(3-amino-6-methyl-7-oxoheptyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-(carboxymethylidene)-4-(diaminomethylideneamino)-6-hydroxyhexan-2-yl]-(1H-pyrrol-2-yl)azanide?
The IUPAC name of [1-[16-(3-amino-6-methyl-7-oxoheptyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-(carboxymethylidene)-4-(diaminomethylideneamino)-6-hydroxyhexan-2-yl]-(1H-pyrrol-2-yl)azanide (CID 162791662) is [1-[16-(3-amino-6-methyl-7-oxoheptyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-(carboxymethylidene)-4-(diaminomethylideneamino)-6-hydroxyhexan-2-yl]-(1H-pyrrol-2-yl)azanide.
What is the SMILES notation for [1-[16-(3-amino-6-methyl-7-oxoheptyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-(carboxymethylidene)-4-(diaminomethylideneamino)-6-hydroxyhexan-2-yl]-(1H-pyrrol-2-yl)azanide?
The canonical SMILES for [1-[16-(3-amino-6-methyl-7-oxoheptyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-(carboxymethylidene)-4-(diaminomethylideneamino)-6-hydroxyhexan-2-yl]-(1H-pyrrol-2-yl)azanide is CC(C=O)CCC(N)CCC1C=CC2Cc3cc4ccc(CC=O)cc4cc3C1C2CC([N-]c1ccc[nH]1)C(=CC(=O)O)C(CCO)N=C(N)N.
What is the InChIKey of [1-[16-(3-amino-6-methyl-7-oxoheptyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-(carboxymethylidene)-4-(diaminomethylideneamino)-6-hydroxyhexan-2-yl]-(1H-pyrrol-2-yl)azanide?
The InChIKey is JWRWSVTZNKEEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N6O5/c1-24(23-49)4-10-31(41)11-9-26-7-8-28-19-30-18-27-6-5-25(12-15-47)17-29(27)20-32(30)39(26)33(28)21-36(45-37-3-2-14-44-37)34(22-38(50)51)35(13-16-48)46-40(42)43/h2-3,5-8,14-15,17-18,20,22-24,26,28,31,33,35-36,39,44,48H,4,9-13,16,19,21,41H2,1H3,(H,50,51)(H4,42,43,46)/q-1.
What are the key properties of [1-[16-(3-amino-6-methyl-7-oxoheptyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-(carboxymethylidene)-4-(diaminomethylideneamino)-6-hydroxyhexan-2-yl]-(1H-pyrrol-2-yl)azanide?
[1-[16-(3-amino-6-methyl-7-oxoheptyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-(carboxymethylidene)-4-(diaminomethylideneamino)-6-hydroxyhexan-2-yl]-(1H-pyrrol-2-yl)azanide has a molecular weight of 695.89 g/mol, XLogP of 5.19, 19 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[16-(3-amino-6-methyl-7-oxoheptyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-(carboxymethylidene)-4-(diaminomethylideneamino)-6-hydroxyhexan-2-yl]-(1H-pyrrol-2-yl)azanide is sourced from PubChem (CID 162791662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).